ethyl 2-[2-({4-(4-ethoxyphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-[2-({4-(4-ethoxyphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[2-({4-(4-ethoxyphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0062 |
| Compound Name: | ethyl 2-[2-({4-(4-ethoxyphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 664.76 |
| Molecular Formula: | C31 H32 N6 O7 S2 |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(CSc1nnc(CNC(c2ccc(cc2)[N+]([O-])=O)=O)n1c1ccc(cc1)OCC)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.9803 |
| logD: | 3.0201 |
| logSw: | -4.6275 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 134.497 |
| InChI Key: | ZYKZDHCYAVHHFF-UHFFFAOYSA-N |